tert-butyl N-[3-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]anilino]-3-oxopropyl]carbamate

C29H38N2O6 — CID 54691161

IUPACtert-butyl N-[3-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]anilino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1
InChIInChI=1S/C29H38N2O6/c1-29(2,3)37-28(35)30-16-15-23(32)31-20-10-8-9-19(17-20)24(18-13-14-18)25-26(33)21-11-6-4-5-7-12-22(21)36-27(25)34/h8-10,17-18,24,33H,4-7,11-16H2,1-3H3,(H,30,35)(H,31,32)
InChIKeyJGEWEYMENDBLHO-UHFFFAOYSA-N
MW510.63 g/mol
LogP5.40
Rot. Bonds7

About tert-butyl N-[3-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]anilino]-3-oxopropyl]carbamate

tert-butyl N-[3-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]anilino]-3-oxopropyl]carbamate (PubChem CID 54691161) has the molecular formula C29H38N2O6 and a molecular weight of 510.63 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]anilino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]anilino]-3-oxopropyl]carbamate
PubChem CID54691161
Molecular FormulaC29H38N2O6
Molecular Weight510.63 g/mol
Exact Mass510.27
IUPAC Nametert-butyl N-[3-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]anilino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1
InChIInChI=1S/C29H38N2O6/c1-29(2,3)37-28(35)30-16-15-23(32)31-20-10-8-9-19(17-20)24(18-13-14-18)25-26(33)21-11-6-4-5-7-12-22(21)36-27(25)34/h8-10,17-18,24,33H,4-7,11-16H2,1-3H3,(H,30,35)(H,31,32)
InChIKeyJGEWEYMENDBLHO-UHFFFAOYSA-N
XLogP5.40
TPSA117.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[3-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]anilino]-3-oxopropyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]anilino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]anilino]-3-oxopropyl]carbamate (CID 54691161) is tert-butyl N-[3-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]anilino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]anilino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]anilino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1.
What is the InChIKey of tert-butyl N-[3-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]anilino]-3-oxopropyl]carbamate?
The InChIKey is JGEWEYMENDBLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O6/c1-29(2,3)37-28(35)30-16-15-23(32)31-20-10-8-9-19(17-20)24(18-13-14-18)25-26(33)21-11-6-4-5-7-12-22(21)36-27(25)34/h8-10,17-18,24,33H,4-7,11-16H2,1-3H3,(H,30,35)(H,31,32).
What are the key properties of tert-butyl N-[3-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]anilino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]anilino]-3-oxopropyl]carbamate has a molecular weight of 510.63 g/mol, XLogP of 5.40, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]anilino]-3-oxopropyl]carbamate is sourced from PubChem (CID 54691161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).